indole-1-carboxylic acid

C9H7NO2 — CID 3741802

IUPACindole-1-carboxylic acid
SMILESO=C(O)n1ccc2ccccc21
InChIInChI=1S/C9H7NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6H,(H,11,12)
InChIKeyUTWGRMYWDUMKNY-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.17
Rot. Bonds

About indole-1-carboxylic acid

indole-1-carboxylic acid (PubChem CID 3741802) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is indole-1-carboxylic acid.

Molecular Properties

Compound Nameindole-1-carboxylic acid
PubChem CID3741802
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Nameindole-1-carboxylic acid
SMILESO=C(O)n1ccc2ccccc21
InChIInChI=1S/C9H7NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6H,(H,11,12)
InChIKeyUTWGRMYWDUMKNY-UHFFFAOYSA-N
XLogP2.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indole
CID 798
Ethanone, 1-(1H-indol-1-yl)-
CID 68470
1-Methyl-1H-indole-3-ethylamine
CID 23492
1-Methylindole
CID 11781
1H-indole-1-propionamide
CID 88755
1H-Indole-1-acetic acid
CID 90448
1-Methyl-1H-indole-3-carbonitrile
CID 2307681
1-Phenyl-1H-indole
CID 182029
3-(2-Phenyl-1H-indol-1-yl)propanoic acid
CID 803793
1-methyl-N,N-dimethyltryptamine
CID 25927
1H-Indole-1-propionic acid
CID 81139
2-(1H-indol-1-yl)ethanamine
CID 258690

Frequently Asked Questions

What is the IUPAC name of indole-1-carboxylic acid?
The IUPAC name of indole-1-carboxylic acid (CID 3741802) is indole-1-carboxylic acid.
What is the SMILES notation for indole-1-carboxylic acid?
The canonical SMILES for indole-1-carboxylic acid is O=C(O)n1ccc2ccccc21.
What is the InChIKey of indole-1-carboxylic acid?
The InChIKey is UTWGRMYWDUMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6H,(H,11,12).
What are the key properties of indole-1-carboxylic acid?
indole-1-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for indole-1-carboxylic acid is sourced from PubChem (CID 3741802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).